7XMB
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![BU of 7xmb by Molmil](/molmil-images/mine/7xmb) | Crystal structure of Bovine heart cytochrome c oxidase, the structure complexed with an allosteric inhibitor T113 | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | Authors: | Nishida, Y, Shinzawa-Itoh, K, Mizuno, N, Kumasaka, T, Yoshikawa, S, Tsukihara, T, Shintani, Y, Takashima, S. | Deposit date: | 2022-04-25 | Release date: | 2022-12-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Identifying antibiotics based on structural differences in the conserved allostery from mitochondrial heme-copper oxidases. Nat Commun, 13, 2022
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1Q84
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![BU of 1q84 by Molmil](/molmil-images/mine/1q84) | Crystal structure of the mouse acetylcholinesterase-TZ2PA6 anti complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHENANTHRIDINIUM, Acetylcholinesterase, ... | Authors: | Bourne, Y, Kolb, H.C, Radic, Z, Sharpless, K.B, Taylor, P, Marchot, P. | Deposit date: | 2003-08-20 | Release date: | 2004-02-10 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Freeze-frame inhibitor captures acetylcholinesterase in a unique conformation. Proc.Natl.Acad.Sci.Usa, 101, 2004
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1QL7
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![BU of 1ql7 by Molmil](/molmil-images/mine/1ql7) | FACTOR XA SPECIFIC INHIBITOR IN COMPLEX WITH BOVINE TRYPSIN | Descriptor: | CALCIUM ION, SULFATE ION, TRYPSIN, ... | Authors: | Stubbs, M.T. | Deposit date: | 1999-08-24 | Release date: | 2000-08-25 | Last modified: | 2017-07-05 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Ph-Dependent Binding Modes Observed in Trypsin Crystals: Lessons for the Structure-Based Drug Design Chembiochem, 3, 2002
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1QHJ
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![BU of 1qhj by Molmil](/molmil-images/mine/1qhj) | X-RAY STRUCTURE OF BACTERIORHODOPSIN GROWN IN LIPIDIC CUBIC PHASES | Descriptor: | 1,2-[DI-2,6,10,14-TETRAMETHYL-HEXADECAN-16-OXY]-PROPANE, PROTEIN (BACTERIORHODOPSIN), RETINAL | Authors: | Belrhali, H, Nollert, P, Royant, A, Menzel, C, Rosenbusch, J.P, Landau, E.M, Pebay-Peyroula, E. | Deposit date: | 1999-05-04 | Release date: | 1999-07-21 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Protein, lipid and water organization in bacteriorhodopsin crystals: a molecular view of the purple membrane at 1.9 A resolution. Structure Fold.Des., 7, 1999
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2GRX
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![BU of 2grx by Molmil](/molmil-images/mine/2grx) | Crystal structure of TonB in complex with FhuA, E. coli outer membrane receptor for ferrichrome | Descriptor: | 2-AMINO-VINYL-PHOSPHATE, 3-HYDROXY-TETRADECANOIC ACID, 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid-(2-4)-[L-glycero-alpha-D-manno-heptopyranose-(1-5)]3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid-(2-6)-2-amino-2,3-dideoxy-alpha-D-glucoyranose-(1-6)-2-amino-2,3-dideoxy-alpha-D-glucoyranose, ... | Authors: | Pawelek, P.D, Allaire, M, Coulton, J.W. | Deposit date: | 2006-04-25 | Release date: | 2006-06-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structure of TonB in complex with FhuA, E. coli outer membrane receptor. Science, 312, 2006
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1P6L
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![BU of 1p6l by Molmil](/molmil-images/mine/1p6l) | Bovine endothelial NOS heme domain with L-N(omega)-nitroarginine-2,4-L-diaminobutyric amide bound | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, CACODYLATE ION, ... | Authors: | Flinspach, M.L, Li, H, Jamal, J, Yang, W, Huang, H, Hah, J.-M, Gomez-Vidal, J.A, Litzinger, E.A, Silverman, R.B, Poulos, T.L. | Deposit date: | 2003-04-29 | Release date: | 2004-01-13 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structural basis for dipeptide amide isoform-selective inhibition of neuronal nitric oxide synthase. Nat.Struct.Mol.Biol., 11, 2004
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1QL9
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![BU of 1ql9 by Molmil](/molmil-images/mine/1ql9) | |
1QB1
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![BU of 1qb1 by Molmil](/molmil-images/mine/1qb1) | |
7UYB
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![BU of 7uyb by Molmil](/molmil-images/mine/7uyb) | Inhibitor bound VIM1 | Descriptor: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
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7UYC
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![BU of 7uyc by Molmil](/molmil-images/mine/7uyc) | Inhibitor bound VIM1 | Descriptor: | (2P)-4'-(piperidin-4-yl)-4-[(piperidin-4-yl)methyl]-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, MAGNESIUM ION, ... | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
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7UMB
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![BU of 7umb by Molmil](/molmil-images/mine/7umb) | NanoBRET tracer Tram-bo bound to a KSR2-MEK1 complex | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 1, Kinase suppressor of Ras 2, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Marsiglia, W.M, Khan, K.M, Dar, A.C. | Deposit date: | 2022-04-06 | Release date: | 2023-09-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (3.231 Å) | Cite: | Live-cell target engagement of allosteric MEKi on MEK-RAF/KSR-14-3-3 complexes. Nat.Chem.Biol., 20, 2024
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1QW4
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![BU of 1qw4 by Molmil](/molmil-images/mine/1qw4) | Crystal Structure of Murine Inducible Nitric Oxide Synthase Oxygenase Domain in complex with N-omega-propyl-L-arginine. | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, N-OMEGA-PROPYL-L-ARGININE, Nitric oxide synthase, ... | Authors: | Fedorov, R, Hartmann, E, Ghosh, D.K, Schlichting, I. | Deposit date: | 2003-08-31 | Release date: | 2003-12-09 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural basis for the specificity of the nitric-oxide synthase inhibitors W1400 and Nomega-propyl-L-Arg for the inducible and neuronal isoforms. J.Biol.Chem., 278, 2003
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1HNN
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![BU of 1hnn by Molmil](/molmil-images/mine/1hnn) | CRYSTAL STRUCTURE OF HUMAN PNMT COMPLEXED WITH SK&F 29661 AND ADOHCY(SAH) | Descriptor: | 1,2,3,4-TETRAHYDRO-ISOQUINOLINE-7-SULFONIC ACID AMIDE, PHENYLETHANOLAMINE N-METHYLTRANSFERASE, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Martin, J.L, Begun, J, McLeish, M.J, Caine, J.M, Grunewald, G.L. | Deposit date: | 2000-12-07 | Release date: | 2001-12-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Getting the adrenaline going: crystal structure of the adrenaline-synthesizing enzyme PNMT. Structure, 9, 2001
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1HWV
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![BU of 1hwv by Molmil](/molmil-images/mine/1hwv) | MOLECULAR TOPOLOGY OF POLYCYCLIC AROMATIC CARCINOGENS DETERMINES DNA ADDUCT CONFORMATION: A LINK TO TUMORIGENIC ACTIVITY | Descriptor: | (1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL, 5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3', 5'-D(*GP*GP*TP*AP*GP*CP*GP*AP*TP*GP*G)-3' | Authors: | Patel, D.J, Lin, C.H, Geacintov, N.E, Broyde, S, Huang, X, Kolbanovskii, A, Hingerty, B.E, Amin, S. | Deposit date: | 2001-01-10 | Release date: | 2001-03-21 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Molecular topology of polycyclic aromatic carcinogens determines DNA adduct conformation: a link to tumorigenic activity. J.Mol.Biol., 306, 2001
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1HX4
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![BU of 1hx4 by Molmil](/molmil-images/mine/1hx4) | MOLECULAR TOPOLOGY OF POLYCYCLIC AROMATIC CARCINOGENS DETERMINES DNA ADDUCT CONFORMATION: A LINK TO TUMORIGENIC ACTIVITY | Descriptor: | (1R)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL, 5'-D(*CP*CP*AP*TP*CP*GP*CP*TP*AP*CP*C)-3', 5'-D(*GP*GP*TP*AP*GP*CP*GP*AP*TP*GP*G)-3' | Authors: | Patel, D.J, Lin, C.H, Geacintov, N.E, Broyde, S, Huang, X, Kolbanovskii, A, Hingerty, B.E, Amin, S. | Deposit date: | 2001-01-11 | Release date: | 2001-03-21 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Molecular topology of polycyclic aromatic carcinogens determines DNA adduct conformation: a link to tumorigenic activity. J.Mol.Biol., 306, 2001
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7VFV
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![BU of 7vfv by Molmil](/molmil-images/mine/7vfv) | Human N-type voltage gated calcium channel CaV2.2-alpha2/delta1-beta1 complex, bound to PD173212 | Descriptor: | (2~{S})-~{N}-[(2~{S})-1-(~{tert}-butylamino)-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-~{tert}-butylphenyl)methyl-methyl-amino]-4-methyl-pentanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Dong, Y, Gao, Y, Wang, Y, Zhao, Y. | Deposit date: | 2021-09-13 | Release date: | 2021-11-03 | Last modified: | 2022-02-16 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Closed-state inactivation and pore-blocker modulation mechanisms of human Ca V 2.2. Cell Rep, 37, 2021
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1HPV
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1HYI
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![BU of 1hyi by Molmil](/molmil-images/mine/1hyi) | SOLUTION STRUCTURE OF THE EEA1 FYVE DOMAIN COMPLEXED WITH INOSITOL 1,3-BISPHOSPHATE | Descriptor: | ENDOSOME-ASSOCIATED PROTEIN, PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOOXY-CYCLOHEXYL) ESTER, ZINC ION | Authors: | Kutateladze, T, Overduin, M. | Deposit date: | 2001-01-19 | Release date: | 2001-03-14 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | Structural mechanism of endosome docking by the FYVE domain. Science, 291, 2001
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1HP5
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![BU of 1hp5 by Molmil](/molmil-images/mine/1hp5) | STREPTOMYCES PLICATUS BETA-N-ACETYLHEXOSAMINIDASE COMPLEXED WITH INTERMEDIATE ANALOUGE NAG-THIAZOLINE | Descriptor: | 3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL, BETA-N-ACETYLHEXOSAMINIDASE, CHLORIDE ION, ... | Authors: | Mark, B.L. | Deposit date: | 2000-12-12 | Release date: | 2001-04-04 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystallographic evidence for substrate-assisted catalysis in a bacterial beta-hexosaminidase. J.Biol.Chem., 276, 2001
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1QBR
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![BU of 1qbr by Molmil](/molmil-images/mine/1qbr) | HIV-1 PROTEASE INHIBITORS WIIH LOW NANOMOLAR POTENCY | Descriptor: | HIV-1 PROTEASE, [4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-D IYL] BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE] | Authors: | Ala, P, Chang, C.-H. | Deposit date: | 1997-04-25 | Release date: | 1997-10-15 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Cyclic urea amides: HIV-1 protease inhibitors with low nanomolar potency against both wild type and protease inhibitor resistant mutants of HIV. J.Med.Chem., 40, 1997
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1QFF
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![BU of 1qff by Molmil](/molmil-images/mine/1qff) | E. COLI FERRIC HYDROXAMATE UPTAKE RECEPTOR (FHUA) IN COMPLEX WITH BOUND FERRICHROME-IRON | Descriptor: | 2-AMINO-VINYL-PHOSPHATE, 3-HYDROXY-TETRADECANOIC ACID, DECYLAMINE-N,N-DIMETHYL-N-OXIDE, ... | Authors: | Ferguson, A.D, Hofmann, E, Coulton, J.W, Diederichs, K, Welte, W. | Deposit date: | 1999-04-10 | Release date: | 2000-07-26 | Last modified: | 2022-12-21 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | A conserved structural motif for lipopolysaccharide recognition by procaryotic and eucaryotic proteins. Structure Fold.Des., 8, 2000
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2I1R
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![BU of 2i1r by Molmil](/molmil-images/mine/2i1r) | Novel Thiazolones as HCV NS5B Polymerase Inhibitors: Further Designs, Synthesis, SAR and X-ray Complex Structure | Descriptor: | (5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE, RNA-directed RNA polymerase (NS5B) (P68) | Authors: | Yao, N, Yan, S. | Deposit date: | 2006-08-14 | Release date: | 2006-10-31 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Novel thiazolones as HCV NS5B polymerase allosteric inhibitors: Further designs, SAR, and X-ray complex structure. Bioorg.Med.Chem.Lett., 17, 2007
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2IBK
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![BU of 2ibk by Molmil](/molmil-images/mine/2ibk) | Bypass of Major Benzopyrene-dG Adduct by Y-Family DNA Polymerase with Unique Structural Gap | Descriptor: | 1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE, 1,2-ETHANEDIOL, 5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*TP*AP*T)-3', ... | Authors: | Bauer, J, Ling, H, Sayer, J.M, Xing, G, Yagi, H, Jerina, D.M. | Deposit date: | 2006-09-11 | Release date: | 2007-09-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | A structural gap in Dpo4 supports mutagenic bypass of a major benzo[a]pyrene dG adduct in DNA through template misalignment. Proc.Natl.Acad.Sci.Usa, 104, 2007
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1QW5
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![BU of 1qw5 by Molmil](/molmil-images/mine/1qw5) | Murine inducible nitric oxide synthase oxygenase domain in complex with W1400 inhibitor. | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE, Nitric oxide synthase, ... | Authors: | Fedorov, R, Hartmann, E, Ghosh, D.K, Schlichting, I. | Deposit date: | 2003-08-31 | Release date: | 2003-12-09 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural basis for the specificity of the nitric-oxide synthase inhibitors W1400 and Nomega-propyl-L-Arg for the inducible and neuronal isoforms. J.Biol.Chem., 278, 2003
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1QL8
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![BU of 1ql8 by Molmil](/molmil-images/mine/1ql8) | |